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CHEMDIV-ZINC06820538

 MMsINC code: MMs01043708
Type: Neutral
Formula: C16H14FNO2S
SMILES:   s1c2cc(n(c2cc1C)Cc1ccccc1F)C(OC)=O
InChI:   InChI=1/C16H14FNO2S/c1-10-7-13-15(21-10)8-14(16(19)20-2)18(13)9-11-5-3-4-6-12(11)17/h3-8H,9H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.1089 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.357 g/mol  logS: -4.10226  SlogP: 4.25162  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0912322  Sterimol/B1: 3.48873  Sterimol/B2: 3.49522  Sterimol/B3: 4.83506
  Sterimol/B4: 5.90054  Sterimol/L: 13.4051 
 
 Surface and Volume Properties
  Accessible surface: 503.327  Positive charged surface: 286.346  Negative charged surface: 216.981  Volume: 276.875
  Hydrophobic surface: 452.185  Hydrophilic surface: 51.142
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.